GENERAL INFO
Title:
propiconazole_RR_CONF91_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202435
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27079252
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27079252
Eh
Zero-point correction
0.306414
Eh
Thermal correction to Energy
0.326740
Eh
Thermal correction to Enthalpy
0.327684
Eh
Thermal correction to Gibbs Free Energy
0.254780
Eh
Sum of electronic and zero-point Energies
-1816.964378
Eh
Sum of electronic and thermal Energies
-1816.944053
Eh
Sum of electronic and thermal Enthalpies
-1816.943108
Eh
Sum of electronic and thermal Free Energies
-1817.016013
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5444
28.6621
38.5792
50.7069
60.2196
77.8934
90.5852
109.5249
134.2516
153.2923
157.2539
169.1011
174.9388
201.3603
245.0220
252.8867
258.0692
290.8011
326.8641
336.8457
370.9316
389.9384
400.5931
434.0165
461.6385
466.1600
498.6303
524.6498
576.0600
639.1654
669.4589
679.7609
690.8100
715.8099
741.4503
747.6877
777.2006
793.9894
808.2987
843.9119
862.2153
877.7145
880.9290
884.3849
897.8731
912.9373
924.9610
946.6906
967.6727
983.6290
989.0379
1009.9920
1020.0668
1027.7286
1056.8814
1060.1069
1073.0567
1087.5071
1116.6828
1128.4769
1142.1912
1150.5381
1167.8634
1176.8289
1205.6675
1227.2059
1233.6513
1246.3745
1264.7260
1287.3360
1288.2128
1297.4335
1307.5969
1328.2780
1338.2255
1351.1092
1377.9188
1385.1999
1389.5064
1400.6232
1405.8305
1408.8114
1411.1816
1462.8225
1473.2262
1477.0354
1483.2078
1485.8667
1493.5244
1499.0554
1513.4871
1532.4713
1591.5505
1619.7720
3008.0365
3012.7230
3023.1631
3034.5550
3045.7287
3062.0061
3075.4729
3078.1305
3086.2864
3104.6347
3122.6679
3162.7985
3203.1537
3211.4936
3218.7302
3246.3609
3260.8739
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27079252
Eh
Energy
Value
Units
HF
-1817.2707925
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27079252
Eh
Energy
Value
Units
HF
-1817.2707925
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34178303
Eh
Energy
Value
Units
HF
-1817.341783
Eh
Report data
This HTML file